ethyl 2-[3-(4-ethylpiperazin-4-ium-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: ethyl 2-[3-(4-ethylpiperazin-4-ium-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-[3-(4-ethylpiperazin-4-ium-1-yl)propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[3-(4-ethyl-1-piperazin-4-iumyl)-1-oxopropyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[3-(4-ethylpiperazin-4-ium-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[3-(4-ethylpiperazin-4-ium-1-yl)propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C20H32N3O3S+ MolecularWeight: 394.55138

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)CCC(=O)NC2=C(C3=C(S2)CCCC3)C(=O)OCC

Isomeric SMILES

CC[NH+]1CCN(CC1)CCC(=O)NC2=C(C3=C(S2)CCCC3)C(=O)OCC

InChI

InChI=1S/C20H31N3O3S/c1-3-22-11-13-23(14-12-22)10-9-17(24)21-19-18(20(25)26-4-2)15-7-5-6-8-16(15)27-19/h3-14H2,1-2H3,(H,21,24)/p+1